PC-Compounds ::= { { id { id cid 12057 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, element { s, o, o, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9 }, aid2 { 2, 3, 4, 15, 5, 6, 7, 10, 8, 11, 9, 12, 9, 13, 14 }, order { single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, conformers { { x { { 2009, 10, -3 }, { 22218, 10, -4 }, { 26012, 10, -4 }, { 2386, 10, -4 }, { -3183, 10, -4 }, { -5819, 10, -4 }, { -16954, 10, -4 }, { -19592, 10, -4 }, { -25158, 10, -4 }, { 2958, 10, -4 }, { -1641, 10, -4 }, { -21293, 10, -4 }, { -25983, 10, -4 }, { -35881, 10, -4 }, { 30769, 10, -4 } }, y { { -2391, 10, -4 }, { -10691, 10, -4 }, { 11259, 10, -4 }, { -875, 10, -4 }, { 11504, 10, -4 }, { -12077, 10, -4 }, { 12683, 10, -4 }, { -10896, 10, -4 }, { 1483, 10, -4 }, { 20396, 10, -4 }, { -21792, 10, -4 }, { 22321, 10, -4 }, { -19615, 10, -4 }, { 2401, 10, -4 }, { -8204, 10, -4 } }, z { { -4603, 10, -4 }, { 9024, 10, -4 }, { -2486, 10, -4 }, { -2196, 10, -4 }, { 1018, 10, -4 }, { -3537, 10, -4 }, { 2892, 10, -4 }, { -1664, 10, -4 }, { 1551, 10, -4 }, { 213, 10, -3 }, { -6051, 10, -4 }, { 5395, 10, -4 }, { -2711, 10, -4 }, { 3008, 10, -4 }, { 13254, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00002F1900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 193743, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5074, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10857977 72 18201995568642624019", "12897270 3 18341900731090958724", "12932764 1 18041285378496324156", "14325111 11 18412268311290397733", "14390081 3 18271527580240074932", "15310529 11 17603588525641591101", "16714656 1 18343308075909636861", "16945 1 18268433438597392999", "18185500 45 18336547230254942446", "20645464 45 17203314616227169986", "20871998 184 17916311704518617111", "21040471 1 18126853689943821149", "23552423 10 18261959664298673796", "2748010 2 17042610816897066125", "29004967 10 16225769622644194116", "369184 2 18113335301801685097", "5084963 1 17845096168667205446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17733, 10, -2 }, { 369, 10, -2 }, { 147, 10, -2 }, { 74, 10, -2 }, { 114, 10, -2 }, { 8, 10, -2 }, { 5, 10, -2 }, { 13, 10, -2 }, { 19, 10, -2 }, { -21, 10, -2 }, { 3, 10, -2 }, { 22, 10, -2 }, { -1, 10, -1 }, { -33, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 351978, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1056, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 0.49", "10 0.15", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.5", "2 -0.55", "3 -0.5", "4 0.06", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "1", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 9, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }